SCHEMBL249758

SCHEMBL249758

COc1ccc2c(C3CC3)ccc(N)c2c1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.47
CYP3A4 P08684 2/20 0.47
NOS3 P29474 2/20 0.41
NOS1 P29475 2/20 0.41
NOS2 P35228 2/20 0.41
MTNR1A P48039 1/20 0.40
MAPT P10636 3/20 0.40
MEN1 O00255 2/20 0.40
THRB P10828 2/20 0.40
KMT2A Q03164 2/20 0.40
KDM4E B2RXH2 2/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
GAA P10253 1/20 0.39
RECQL P46063 1/20 0.39
BLM P54132 1/20 0.39
MCL1 Q07820 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
HTR2A P28223 1/20 0.38
HTR2C P28335 1/20 0.38
HTR2B P41595 1/20 0.38

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL878954 0.82 MTNR1A (0.41) ALDH1A1MTNR1AMAPTMEN1KMT2A
SCHEMBL15718389 0.81 ALDH1A1 (0.50) ALDH1A1CYP3A4NOS3NOS1NOS2
Methylamine SCHEMBL8330626 0.80 ALDH1A1 (0.48) ALDH1A1CYP3A4NOS3NOS1NOS2
SCHEMBL5517312 0.75 MTNR1A (0.50) MTNR1AHTR2A
SCHEMBL7102201 0.75 MTNR1A (0.64) MTNR1AHTR2A
SCHEMBL30888638 0.75 PTGDR2 (0.45) CYP3A4NOS3NOS1NOS2MEN1
SCHEMBL486820 0.75 MTNR1A (0.36) ALDH1A1CYP3A4MTNR1AMAPTMEN1
SCHEMBL21157883 0.75 PTGDR2 (0.50) ALDH1A1CYP3A4NOS3NOS1NOS2
SCHEMBL31178690 0.75 ALDH1A1 (0.41) ALDH1A1NOS3NOS1NOS2HTR2A
SCHEMBL248920 0.74 ALDH1A1 (0.55) ALDH1A1CYP3A4MAPTMEN1THRB

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 80 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180002296-A1 S-TRIAZOLYL ALPHA-MERCAPTO ACETANILIDES AS INHIBITORS OF HIV REVERSE TRANSCRIPTASE ARDEA BIOSCIENCES, INC. 2018-01-04 US disclosed
US-20180002296-A1 S-TRIAZOLYL ALPHA-MERCAPTO ACETANILIDES AS INHIBITORS OF HIV REVERSE TRANSCRIPTASE ARDEA BIOSCIENCES, INC. 2018-01-04 US disclosed
US-20150094284-A1 S-TRIAZOLYL ALPHA-MERCAPTO ACETANILIDES AS INHIBITORS OF HIV REVERSE TRANSCRIPTASE ARDEA BIOSCIENCES, INC. 2015-04-02 US disclosed
US-20150094284-A1 S-TRIAZOLYL ALPHA-MERCAPTO ACETANILIDES AS INHIBITORS OF HIV REVERSE TRANSCRIPTASE ARDEA BIOSCIENCES, INC. 2015-04-02 US disclosed
US-20150094284-A1 S-TRIAZOLYL ALPHA-MERCAPTO ACETANILIDES AS INHIBITORS OF HIV REVERSE TRANSCRIPTASE ARDEA BIOSCIENCES, INC. 2015-04-02 US disclosed
US-8946273-B2 S-Triazolyl alpha-mercapto acetanilides as inhibitors of HIV reverse transcriptase ARDEA BIOSCIENCES, INC. (US) 2015-02-03 US disclosed
US-8946273-B2 S-Triazolyl alpha-mercapto acetanilides as inhibitors of HIV reverse transcriptase ARDEA BIOSCIENCES, INC. (US) 2015-02-03 US disclosed
US-8946273-B2 S-Triazolyl alpha-mercapto acetanilides as inhibitors of HIV reverse transcriptase ARDEA BIOSCIENCES, INC. (US) 2015-02-03 US disclosed
CN-101817793-B S-triazolyl alpha-mercaptoacetanildes as inhibitors of HIV reverse transcriptase ARDEA BIOSCIENCES INC 2014-01-08 CN disclosed
US-8552043-B2 N[S(4-aryl-triazol-3-yl)α-mercaptoacetyl]-p-amino benzoic acids as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2013-10-08 US disclosed
US-20080319201-A1 N[S(4-ARYL-TRIAZOL-3-YL)alpha-MERCAPTOACETYL] -P-AMINO BENZOIC ACIDS AS HIV REVERSE TRANSCRIPTASE INHIBITORS ARDEA BIOSCIENCES, INC., A CALIFORNIA CORPORATION (US) 2008-12-25 US disclosed
US-7435752-B2 N[S(4-aryl-triazol-3-yl)α-mercaptoacetyl]-p-amino benozioc acids as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2008-10-14 US disclosed
US-7435752-B2 N[S(4-aryl-triazol-3-yl)α-mercaptoacetyl]-p-amino benozioc acids as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2008-10-14 US disclosed
US-7435752-B2 N[S(4-aryl-triazol-3-yl)α-mercaptoacetyl]-p-amino benozioc acids as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2008-10-14 US disclosed
US-20080176850-A1 S-Triazolyl Alpha-Mercaptoacetanilides as Inhibitors of Hiv Reverse Transcriptase ARDEA BIOSCIENCES, INC. 2008-07-24 US disclosed
US-20080176850-A1 S-Triazolyl Alpha-Mercaptoacetanilides as Inhibitors of Hiv Reverse Transcriptase ARDEA BIOSCIENCES, INC. 2008-07-24 US disclosed
US-20080176850-A1 S-Triazolyl Alpha-Mercaptoacetanilides as Inhibitors of Hiv Reverse Transcriptase ARDEA BIOSCIENCES, INC. 2008-07-24 US disclosed
CN-101083987-A S-triazolyl alpha-mercaptoacetanilides as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES INC (US) 2007-12-05 CN disclosed
WO-2007050087-A1 N[S(4-aryl-triazol-3-yl)α -mercaptoacetyl]-p-amino benozoic acids AS HIV REVERSE TRANSCRIPTASE INHIBITORS ARDEA BIOSCIENCES, INC. (US) 2007-05-03 WO disclosed
US-20060270725-A1 N[S(4-aryl-triazol-3-yl)alpha-mercaptoacetyl]-p-amino benzoic acids as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. 2006-11-30 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (5 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20150094284-A1 S-TRIAZOLYL ALPHA-MERCAPTO ACETANILIDES AS INHIBITORS OF HIV REVERSE TRANSCRIPTASE SPR, POLR2H, TST ALDH1A1 1407/4885CYP3A4 254/4885NOS3 1159/4885
US-20060270725-A1 N[S(4-aryl-triazol-3-yl)alpha-mercaptoacetyl]-p-amino benzoic acids as HIV reverse transcriptase inhibitors NQO2, NAT1, QPCT ALDH1A1 903/4885CYP3A4 529/4885NOS3 2725/4885
US-20180002296-A1 S-TRIAZOLYL ALPHA-MERCAPTO ACETANILIDES AS INHIBITORS OF HIV REVERSE TRANSCRIPTASE SPR, POLR2H, TST ALDH1A1 1407/4885CYP3A4 254/4885NOS3 1159/4885
US-20080176850-A1 S-Triazolyl Alpha-Mercaptoacetanilides as Inhibitors of Hiv Reverse Transcriptase SPR, POLR2H, QTRT1 ALDH1A1 1574/4885CYP3A4 171/4885NOS3 1426/4885
US-20080319201-A1 N[S(4-ARYL-TRIAZOL-3-YL)alpha-MERCAPTOACETYL] -P-AMINO BENZOIC ACIDS AS HIV REVERSE TRANSCRIPTASE INHIBITORS NQO2, NAT1, QPCT ALDH1A1 903/4885CYP3A4 529/4885NOS3 2725/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.